1-(2,5-dimethylphenyl)piperazine

• ChemBase ID: 239710
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: c1(N2CCNCC2)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1N1CCNCC1)C
• InChI: InChI=1S/C12H18N2/c1-10-3-4-11(2)12(9-10)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3
• InChIKey: YRIFWVMRUFKWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenyl)piperazine
• IUPAC Traditional name: 1-(2,5-dimethylphenyl)piperazine
• Synonyms: 1-(2,5-dimethylphenyl)piperazine; 1-(2,5-Dimethylphenyl)piperazine; 1-(2,5-二甲基苯基)哌嗪

Database IDs

• CAS Number: 1013-25-8
• EC Number: 213-795-6
• MDL Number: MFCD00038378
• Beilstein Number: 611229
• PubChem SID: 164295620
• PubChem CID: 70542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4400389
• LogD (pH = 7.4): 1.0682583
• Log P: 2.572204
• Molar Refractivity: 61.3244 cm^3
• Polarizability: 23.19058 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 45°C; 42-47°C
• Boiling Point: 154°C/10mm
• Hydrophobicity(logP): 2.079

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 96%